float OECalculateComboBelief(float tanimotoCombo) float OECalculateETComboBelief(float etCombo)
This pair of functions is based on [Muchmore-2008]. In that paper, the scores assessed for ROCS
were the historic ‘color score’, in which the color was not normalized by self score, resulting
in bias toward highly colored molecules. All recent versions of OEShape and ROCS use Tanimoto
combo for ranking which is the sum of a shape Tanimoto and a color Tanimoto. The belief curve in
OECalculateComboBelief is based on fitting of the data described in
[Muchmore-2008] to ROCS Tanimoto combo scores [PC-Brown]. EON results are ranked on the ET
combo score, which is a sum of a shape Tanimoto and an electrostatic Tanimoto. The belief curve in
OECalculateETComboBelief is based on fitting of the data described in
[Muchmore-2008] to ET combo scores [PC-Muchmore].
For use with other OpenEye toolkits, the full scores with range (0,2) should be passed into these functions.